methyl 4-(4-methoxyphenyl)benzoate

• ChemBase ID: 89585
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: O(C(=O)c1ccc(cc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C15H14O3/c1-17-14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(16)18-2/h3-10H,1-2H3
• InChIKey: YJOVQAHQGZBWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-methoxyphenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-methoxyphenyl)benzoate
• Synonyms: Methyl 4-(4-methoxyphenyl)benzoate; 4'-Methoxy-4-(methoxycarbonyl)biphenyl; 4-[4-(Methoxycarbonyl)phenyl]anisole; Methyl 4'-methoxy-[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 729-17-9
• PubChem SID: 162076460
• PubChem CID: 1393415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.466277
• LogD (pH = 7.4): 3.466277
• Log P: 3.466277
• Molar Refractivity: 69.6827 cm^3
• Polarizability: 28.232227 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176°C

Safety Information

• Storage Warning: Irritant